Molecule

ID:9814

General Information
Structure
MolImage
Molecular Formula
C₁₄H₆F₆N₂O₄S₂
Molecular Mass
444.3288592
Exact Mass
443.967318
Charge
0
InChI
InChI=1S/C14H6F6N2O4S2/c15-13(16,17)7-1-3-11(9(5-7)21(23)24)27-28-12-4-2-8(14(18,19)20)6-10(12)22(25)26/h1-6H
InChIKey
YDCXWQUDQRHVHZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1SSc1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(SSc2ccc(cc2[N+](=O)[O-])C(F)(F)F)ccc(cc1[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
6.20941
LogD (pH = 7.4)
6.20941
Log P
6.20941
Molar Refractivity
89.057
Polarizability
32.645985
Polar Surface Area
91.64
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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